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OsRu3Rh2

Alexandria ALEX

Alex-ID: agm005665222 · Space group: P-1 (#2)

Basic Information

Formula
OsRu3Rh2
Alex-ID
agm005665222
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.30
ų
Cell a
10.2490
Å
Cell b
5.1328
Å
Cell c
4.7356
Å
α angle
62.38
°
β angle
89.75
°
γ angle
54.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsRu3Rh2
Os
2.00 · 16.7%
Ru
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0128
eV/atom
Corrected total energy
-107.3670
eV
Raw total energy
-107.3670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
11.5710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2945_spg2

Decomposition

OsRu2 RuRh Os2Ru

Computed at

2023-08-24 16:30:06.838289

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665222).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005665222
data_agm005665222
_cell_length_a     10.24903
_cell_length_b     5.13279
_cell_length_c     4.73564
_cell_angle_alpha  62.37542
_cell_angle_beta   89.75328
_cell_angle_gamma  54.88537
_cell_volume       168.30341
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Os1 Os 0.12579 0.49593 0.58467 1.00000
  Os2 Os 0.87421 0.50407 0.41533 1.00000
  Ru1 Ru 0.62555 0.49974 0.58323 1.00000
  Ru2 Ru 0.79155 0.16674 0.25300 1.00000
  Ru3 Ru 0.29142 0.16875 0.24876 1.00000
  Ru4 Ru 0.70858 0.83125 0.75124 1.00000
  Ru5 Ru 0.20845 0.83326 0.74700 1.00000
  Ru6 Ru 0.37445 0.50026 0.41677 1.00000
  Rh1 Rh 0.04180 0.16562 0.08486 1.00000
  Rh2 Rh 0.54225 0.16585 0.08414 1.00000
  Rh3 Rh 0.95820 0.83438 0.91514 1.00000
  Rh4 Rh 0.45775 0.83415 0.91586 1.00000
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